4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

C15H26N4O — CID 50955538

IUPAC4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCN1CCC(c2n[nH]c(=O)n2CC2CCCCC2)CC1
InChIInChI=1S/C15H26N4O/c1-18-9-7-13(8-10-18)14-16-17-15(20)19(14)11-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,20)
InChIKeyXZQGUQVMEMYNFP-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.96
Rot. Bonds3

About 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50955538) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50955538
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESCN1CCC(c2n[nH]c(=O)n2CC2CCCCC2)CC1
InChIInChI=1S/C15H26N4O/c1-18-9-7-13(8-10-18)14-16-17-15(20)19(14)11-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,20)
InChIKeyXZQGUQVMEMYNFP-UHFFFAOYSA-N
XLogP1.96
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50969424
4-(cyclohexylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976295
4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 71756222
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
5-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50953206
4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 71756223
4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 137944261
4-[(1S)-1-cyclohexylethyl]-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50962934
4-cyclohexyl-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976975
4-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 57900230
8-methyl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 132116232
4-(Cyclohexylmethyl)-2-methyl-5-(2-piperazin-1-ylethyl)-1,2,4-triazol-3-one
CID 141232979

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (CID 50955538) is 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is CN1CCC(c2n[nH]c(=O)n2CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is XZQGUQVMEMYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-18-9-7-13(8-10-18)14-16-17-15(20)19(14)11-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,20).
What are the key properties of 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 278.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50955538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).